CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9400 (4269)

Formula C₂₀H₂₀O₇

MW 372.37

InChIKey ULSUXBXHSYSGDT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 3.503

PSA 76.36

MR 100.38

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.51432

PM7_Total_Energy_ev -4790.41978

PM7_Electronic_Energy_ev -37396.13649

PM7_Dipole_Debye 5.20428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.077

PM7_LUMO_Energy_ev -0.819

PM7_COSMO_Area_square_ang 374.11

PM7_COSMO_Volue_cubic_ang 428.81

PM7_Electron_Affinity_ev 0.819

PM7_Ionization_Energy_ev 9.077

PM7_Energy_Gap_ev 8.258

PM7_Global_Hardness_ev 4.129

PM7_Global_Softness_ev 0.2421893921046258

PM7_Chemical_Potential_ev -4.948

PM7_Electronigativity_ev 4.948

PM7_Back_Donation_Energy_ev -1.03225

PM7_Electrophilicity_ev 2.9647255994187454

OPENEYE_Name 5,6,7,8-tetramethoxy-2-(4-methoxyphenyl)chromen-4-one

SMILES c1cc(ccc1c2cc(=O)c3c(o2)c(c(c(c3OC)OC)OC)OC)OC

Canonical_SMILES COc1ccc(cc1)c1cc(=O)c2c(o1)c(OC)c(c(c2OC)OC)OC

InChI 1/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3

InChI_3D 1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3

AuxInfo 1/0/N:16,17,19,18,20,1,2,3,4,13,5,8,15,14,6,9,7,11,10,12,21,23,24,26,25,27,22/E:(6,7)(8,9)/rA:47nCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;d6;s3d4;s6;s7;d9;d10s11;;s5d13;s6s13;;;;;;d15;s7s14;s8s16;s9s17;s10s18;s11s19;s12s20;s1;s2;s3;s4;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;.868,1.5138,0;;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;7.82,2.4985,0;1.7329,-2.7483,0;.0014,3.0135,0;-.8639,-1.5013,0;-1.732,1.0005,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9552,3.0005,0;.8671,-2.2478,0;.8676,2.5138,0;-.8653,-.5013,0;-.8675,1.5031,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;3.9084,-.2548,0;7.569,2.066,0;8.071,2.9309,0;8.2525,2.2475,0;1.9831,-2.3154,0;2.1657,-2.9985,0;1.4826,-3.1811,0;-.2484,2.5804,0;-.4317,3.2633,0;.2513,3.4466,0;-.3639,-1.5005,0;-1.3639,-1.502,0;-.8631,-2.0012,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;

Duplicates ChEBI9400

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9400.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9400.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9400.sdf

Formula	C₂₀H₂₀O₇
MW	372.37
InChIKey	ULSUXBXHSYSGDT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	3.503
PSA	76.36
MR	100.38
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.51432
PM7_Total_Energy_ev	-4790.41978
PM7_Electronic_Energy_ev	-37396.13649
PM7_Dipole_Debye	5.20428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.077
PM7_LUMO_Energy_ev	-0.819
PM7_COSMO_Area_square_ang	374.11
PM7_COSMO_Volue_cubic_ang	428.81
PM7_Electron_Affinity_ev	0.819
PM7_Ionization_Energy_ev	9.077
PM7_Energy_Gap_ev	8.258
PM7_Global_Hardness_ev	4.129
PM7_Global_Softness_ev	0.2421893921046258
PM7_Chemical_Potential_ev	-4.948
PM7_Electronigativity_ev	4.948
PM7_Back_Donation_Energy_ev	-1.03225
PM7_Electrophilicity_ev	2.9647255994187454
OPENEYE_Name	5,6,7,8-tetramethoxy-2-(4-methoxyphenyl)chromen-4-one
SMILES	c1cc(ccc1c2cc(=O)c3c(o2)c(c(c(c3OC)OC)OC)OC)OC
Canonical_SMILES	COc1ccc(cc1)c1cc(=O)c2c(o1)c(OC)c(c(c2OC)OC)OC
InChI	1/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3
InChI_3D	1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3
AuxInfo	1/0/N:16,17,19,18,20,1,2,3,4,13,5,8,15,14,6,9,7,11,10,12,21,23,24,26,25,27,22/E:(6,7)(8,9)/rA:47nCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;d6;s3d4;s6;s7;d9;d10s11;;s5d13;s6s13;;;;;;d15;s7s14;s8s16;s9s17;s10s18;s11s19;s12s20;s1;s2;s3;s4;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:4.344,2.5014,0;5.208,.9968,0;5.2157,3.002,0;6.0797,1.4974,0;4.3446,1.5014,0;1.736,-.0012,0;1.7374,1.0057,0;6.088,2.5025,0;.868,-.4978,0;.868,1.5138,0;;0,1.0057,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;7.82,2.4985,0;1.7329,-2.7483,0;.0014,3.0135,0;-.8639,-1.5013,0;-1.732,1.0005,0;2.5998,-1.5032,0;2.6052,1.5109,0;6.9552,3.0005,0;.8671,-2.2478,0;.8676,2.5138,0;-.8653,-.5013,0;-.8675,1.5031,0;3.9112,2.7518,0;5.2061,.4968,0;5.2154,3.502,0;6.5114,1.2451,0;3.9084,-.2548,0;7.569,2.066,0;8.071,2.9309,0;8.2525,2.2475,0;1.9831,-2.3154,0;2.1657,-2.9985,0;1.4826,-3.1811,0;-.2484,2.5804,0;-.4317,3.2633,0;.2513,3.4466,0;-.3639,-1.5005,0;-1.3639,-1.502,0;-.8631,-2.0012,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;
Duplicates	ChEBI9400
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9400.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9400.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9400.sdf